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Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study

Naveen Kosar, Khurshid Ayub, Tariq Mahmood

2020Journal of Molecular Graphics and Modelling55 citationsDOI

Topics & Concepts

HyperpolarizabilityGrapheneMaterials scienceNatural bond orbitalDensity functional theoryAlkali metalSecond-harmonic generationDopantDopingPolarizabilityNanotechnologyComputational chemistryChemistryOptoelectronicsMoleculeOrganic chemistryOpticsPhysicsLaserNonlinear Optical Materials ResearchGraphene research and applicationsPorphyrin and Phthalocyanine Chemistry
Surface functionalization of twisted graphene C32H15 and C104H52 derivatives with alkalis and superalkalis for NLO response; a DFT study | Litcius